4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile

C14H18N2O — CID 117018906

IUPAC4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CC(CO)CN1c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-14(2)7-12(10-17)9-16(14)13-5-3-11(8-15)4-6-13/h3-6,12,17H,7,9-10H2,1-2H3
InChIKeySTOGJFSKEIAXGD-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.16
Rot. Bonds2

About 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile

4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile (PubChem CID 117018906) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile
PubChem CID117018906
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CC(CO)CN1c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-14(2)7-12(10-17)9-16(14)13-5-3-11(8-15)4-6-13/h3-6,12,17H,7,9-10H2,1-2H3
InChIKeySTOGJFSKEIAXGD-UHFFFAOYSA-N
XLogP2.16
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile
CID 117021059
2-[1-(4-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018624
4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzonitrile
CID 114776853
[1-(4-bromophenyl)-5,5-dimethylpyrrolidin-3-yl]methanamine
CID 117018785
4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile
CID 57229001
[1-(4-bromo-2-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]methanol
CID 117018900
[(3R)-1,5,5-trimethylpyrrolidin-3-yl]methanol
CID 129462864
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117018606
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 117018496
4-[4-(2-piperidin-4-ylacetyl)piperazin-1-yl]benzonitrile
CID 167961946
4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile
CID 114776845

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile (CID 117018906) is 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile is CC1(C)CC(CO)CN1c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile?
The InChIKey is STOGJFSKEIAXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2)7-12(10-17)9-16(14)13-5-3-11(8-15)4-6-13/h3-6,12,17H,7,9-10H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile?
4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2,2-dimethylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 117018906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).